4-[(2-methylpropan-2-yl)oxycarbonyl]thiolane-3-carboxylic acid

C10H16O4S — CID 18953003

IUPAC4-[(2-methylpropan-2-yl)oxycarbonyl]thiolane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)C1CSCC1C(=O)O
InChIInChI=1S/C10H16O4S/c1-10(2,3)14-9(13)7-5-15-4-6(7)8(11)12/h6-7H,4-5H2,1-3H3,(H,11,12)
InChIKeyBQMBJVWVOKFOTI-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.39
Rot. Bonds2

About 4-[(2-methylpropan-2-yl)oxycarbonyl]thiolane-3-carboxylic acid

4-[(2-methylpropan-2-yl)oxycarbonyl]thiolane-3-carboxylic acid (PubChem CID 18953003) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonyl]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonyl]thiolane-3-carboxylic acid
PubChem CID18953003
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonyl]thiolane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)C1CSCC1C(=O)O
InChIInChI=1S/C10H16O4S/c1-10(2,3)14-9(13)7-5-15-4-6(7)8(11)12/h6-7H,4-5H2,1-3H3,(H,11,12)
InChIKeyBQMBJVWVOKFOTI-UHFFFAOYSA-N
XLogP1.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 118566012
trans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid
CID 168800648
cis-(1R,4S)-4-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 146437976
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 90901644
3-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylcyclohexane-1-carboxylic acid
CID 138570703
tert-butyl 5-methoxy-2-methylcyclohexane-1-carboxylate
CID 138719311
3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22956955
3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
CID 23443973
ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 10924504
trans-tert-butyl (1R,2R)-4-chloro-2-methylcyclohexane-1-carboxylate
CID 6708790
tert-butyl 4-hydroxyoxolane-3-carboxylate
CID 11412816
3-[(2-methylpropan-2-yl)oxycarbonylamino]thiane-4-carboxylic acid
CID 21362472

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]thiolane-3-carboxylic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]thiolane-3-carboxylic acid (CID 18953003) is 4-[(2-methylpropan-2-yl)oxycarbonyl]thiolane-3-carboxylic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonyl]thiolane-3-carboxylic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonyl]thiolane-3-carboxylic acid is CC(C)(C)OC(=O)C1CSCC1C(=O)O.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonyl]thiolane-3-carboxylic acid?
The InChIKey is BQMBJVWVOKFOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c1-10(2,3)14-9(13)7-5-15-4-6(7)8(11)12/h6-7H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonyl]thiolane-3-carboxylic acid?
4-[(2-methylpropan-2-yl)oxycarbonyl]thiolane-3-carboxylic acid has a molecular weight of 232.30 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonyl]thiolane-3-carboxylic acid is sourced from PubChem (CID 18953003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).